REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gl2_1_B DATA FIRST_RESID 169 DATA SEQUENCE HERESSIRQL EADIMDINEI FKDLGMMIHE QGDVIDSIEA NVESAEVHVQ DATA SEQUENCE QANQQLSRAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 169 H HA 0.000 nan 4.556 nan 0.000 0.296 169 H C 0.000 175.328 175.328 0.000 0.000 0.993 169 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 169 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 170 E N 1.610 121.862 120.200 0.087 0.000 2.107 170 E HA -0.129 4.223 4.350 0.002 0.000 0.191 170 E C 2.125 178.743 176.600 0.030 0.000 0.982 170 E CA 0.963 57.395 56.400 0.053 0.000 0.809 170 E CB 0.363 30.084 29.700 0.036 0.000 0.756 170 E HN 0.356 nan 8.360 nan 0.000 0.459 171 R N 0.747 121.254 120.500 0.012 0.000 2.073 171 R HA -0.155 4.186 4.340 0.002 0.000 0.229 171 R C 2.398 178.699 176.300 0.003 0.000 1.120 171 R CA 1.688 57.788 56.100 0.001 0.000 0.967 171 R CB -0.165 30.127 30.300 -0.014 0.000 0.862 171 R HN 0.231 nan 8.270 nan 0.000 0.436 172 E N -0.128 120.072 120.200 0.000 0.000 2.058 172 E HA -0.186 4.165 4.350 0.002 0.000 0.194 172 E C 1.662 178.282 176.600 0.033 0.000 0.997 172 E CA 1.850 58.256 56.400 0.011 0.000 0.801 172 E CB -0.068 29.640 29.700 0.013 0.000 0.746 172 E HN 0.253 nan 8.360 nan 0.000 0.450 173 S N 0.296 116.027 115.700 0.051 0.000 2.359 173 S HA -0.147 4.325 4.470 0.002 0.000 0.224 173 S C 2.160 176.776 174.600 0.026 0.000 1.035 173 S CA 1.278 59.504 58.200 0.044 0.000 1.018 173 S CB -0.262 62.967 63.200 0.048 0.000 0.876 173 S HN 0.273 nan 8.310 nan 0.000 0.448 174 S N 1.369 117.082 115.700 0.021 0.000 2.382 174 S HA 0.000 4.472 4.470 0.002 0.000 0.228 174 S C 1.773 176.380 174.600 0.011 0.000 1.027 174 S CA 0.979 59.188 58.200 0.014 0.000 0.991 174 S CB -0.392 62.815 63.200 0.011 0.000 0.823 174 S HN 0.408 nan 8.310 nan 0.000 0.469 175 I N 1.082 121.658 120.570 0.010 0.000 2.252 175 I HA -0.177 3.994 4.170 0.002 0.000 0.245 175 I C 2.578 178.699 176.117 0.008 0.000 1.102 175 I CA 1.162 62.465 61.300 0.006 0.000 1.385 175 I CB -0.264 37.737 38.000 0.003 0.000 1.064 175 I HN 0.187 nan 8.210 nan 0.000 0.414 176 R N 0.386 120.894 120.500 0.013 0.000 2.115 176 R HA -0.161 4.180 4.340 0.002 0.000 0.230 176 R C 2.241 178.548 176.300 0.012 0.000 1.111 176 R CA 1.141 57.249 56.100 0.013 0.000 0.976 176 R CB -0.258 30.054 30.300 0.019 0.000 0.870 176 R HN 0.476 nan 8.270 nan 0.000 0.445 177 Q N 0.286 120.093 119.800 0.013 0.000 2.172 177 Q HA -0.097 4.244 4.340 0.002 0.000 0.200 177 Q C 2.025 178.031 176.000 0.010 0.000 0.964 177 Q CA 0.758 56.568 55.803 0.011 0.000 0.855 177 Q CB -0.026 28.720 28.738 0.012 0.000 0.918 177 Q HN 0.169 nan 8.270 nan 0.000 0.444 178 L N 1.276 122.505 121.223 0.009 0.000 2.083 178 L HA -0.214 4.127 4.340 0.002 0.000 0.209 178 L C 2.179 179.053 176.870 0.006 0.000 1.083 178 L CA 1.836 56.681 54.840 0.008 0.000 0.752 178 L CB -0.310 41.753 42.059 0.005 0.000 0.899 178 L HN 0.210 nan 8.230 nan 0.000 0.433 179 E N -0.692 119.510 120.200 0.005 0.000 2.077 179 E HA -0.244 4.107 4.350 0.002 0.000 0.193 179 E C 2.091 178.694 176.600 0.004 0.000 0.989 179 E CA 1.106 57.507 56.400 0.002 0.000 0.800 179 E CB -0.163 29.538 29.700 0.002 0.000 0.746 179 E HN 0.613 nan 8.360 nan 0.000 0.452 180 A N 1.217 124.042 122.820 0.007 0.000 1.933 180 A HA -0.202 4.119 4.320 0.002 0.000 0.218 180 A C 1.788 179.379 177.584 0.012 0.000 1.175 180 A CA 1.823 53.865 52.037 0.009 0.000 0.628 180 A CB -0.415 18.591 19.000 0.010 0.000 0.814 180 A HN 0.265 nan 8.150 nan 0.000 0.444 181 D N -0.175 120.233 120.400 0.013 0.000 2.178 181 D HA -0.052 4.590 4.640 0.002 0.000 0.202 181 D C 1.788 178.101 176.300 0.022 0.000 0.974 181 D CA 0.876 54.887 54.000 0.018 0.000 0.841 181 D CB -0.239 40.572 40.800 0.018 0.000 0.953 181 D HN 0.525 nan 8.370 nan 0.000 0.478 182 I N 0.323 120.901 120.570 0.013 0.000 2.439 182 I HA -0.170 4.002 4.170 0.002 0.000 0.251 182 I C 2.358 178.479 176.117 0.006 0.000 1.139 182 I CA 0.576 61.880 61.300 0.007 0.000 1.438 182 I CB -0.059 37.937 38.000 -0.007 0.000 1.085 182 I HN -0.051 nan 8.210 nan 0.000 0.427 183 M N -0.053 119.551 119.600 0.008 0.000 2.132 183 M HA -0.184 4.298 4.480 0.002 0.000 0.263 183 M C 1.685 178.000 176.300 0.025 0.000 1.065 183 M CA 1.570 56.876 55.300 0.009 0.000 1.122 183 M CB -0.520 32.085 32.600 0.008 0.000 1.365 183 M HN 0.128 nan 8.290 nan 0.000 0.411 184 D N 0.928 121.346 120.400 0.030 0.000 2.117 184 D HA -0.101 4.541 4.640 0.002 0.000 0.197 184 D C 1.864 178.204 176.300 0.066 0.000 0.987 184 D CA 1.273 55.297 54.000 0.040 0.000 0.829 184 D CB -0.243 40.577 40.800 0.033 0.000 0.961 184 D HN 0.354 nan 8.370 nan 0.000 0.460 185 I N 0.860 121.477 120.570 0.079 0.000 2.315 185 I HA -0.215 3.956 4.170 0.002 0.000 0.248 185 I C 2.295 178.536 176.117 0.207 0.000 1.117 185 I CA 0.679 62.069 61.300 0.150 0.000 1.404 185 I CB -0.273 37.811 38.000 0.141 0.000 1.071 185 I HN 0.054 nan 8.210 nan 0.000 0.419 186 N N 1.061 119.814 118.700 0.089 0.000 2.104 186 N HA -0.229 4.512 4.740 0.002 0.000 0.190 186 N C 1.653 177.232 175.510 0.115 0.000 1.024 186 N CA 1.408 54.489 53.050 0.052 0.000 0.853 186 N CB 0.084 38.565 38.487 -0.010 0.000 1.008 186 N HN 0.291 nan 8.380 nan 0.000 0.424 187 E N 0.813 121.067 120.200 0.090 0.000 2.204 187 E HA -0.053 4.299 4.350 0.002 0.000 0.194 187 E C 2.152 178.809 176.600 0.094 0.000 0.989 187 E CA 0.333 56.779 56.400 0.077 0.000 0.824 187 E CB -0.105 29.625 29.700 0.049 0.000 0.756 187 E HN 0.572 nan 8.360 nan 0.000 0.477 188 I N -0.078 120.564 120.570 0.120 0.000 2.252 188 I HA -0.226 3.945 4.170 0.002 0.000 0.245 188 I C 2.085 178.246 176.117 0.073 0.000 1.102 188 I CA 0.812 62.157 61.300 0.076 0.000 1.385 188 I CB -0.281 37.752 38.000 0.056 0.000 1.064 188 I HN -0.032 nan 8.210 nan 0.000 0.414 189 F N 1.541 121.491 119.950 0.000 0.000 2.134 189 F HA -0.206 4.322 4.527 0.002 0.000 0.299 189 F C 2.512 178.312 175.800 -0.001 0.000 1.097 189 F CA 1.640 59.639 58.000 -0.001 0.000 1.264 189 F CB -0.402 38.596 39.000 -0.003 0.000 1.001 189 F HN -0.114 nan 8.300 nan 0.000 0.479 190 K N -0.388 120.127 120.400 0.193 0.000 2.097 190 K HA -0.216 4.105 4.320 0.002 0.000 0.206 190 K C 1.774 178.411 176.600 0.062 0.000 1.049 190 K CA 1.662 58.010 56.287 0.102 0.000 0.933 190 K CB -0.362 32.180 32.500 0.072 0.000 0.717 190 K HN 0.164 nan 8.250 nan 0.000 0.442 191 D N 0.959 121.389 120.400 0.051 0.000 2.097 191 D HA -0.167 4.475 4.640 0.002 0.000 0.195 191 D C 1.808 178.115 176.300 0.012 0.000 0.989 191 D CA 0.763 54.779 54.000 0.026 0.000 0.827 191 D CB -0.018 40.792 40.800 0.018 0.000 0.966 191 D HN -0.001 nan 8.370 nan 0.000 0.456 192 L N 0.273 121.489 121.223 -0.012 0.000 2.017 192 L HA 0.060 4.402 4.340 0.002 0.000 0.208 192 L C 2.273 179.140 176.870 -0.005 0.000 1.073 192 L CA 2.472 57.289 54.840 -0.039 0.000 0.745 192 L CB -1.135 40.850 42.059 -0.124 0.000 0.894 192 L HN 0.156 nan 8.230 nan 0.000 0.432 193 G N -0.687 108.126 108.800 0.021 0.000 2.440 193 G HA2 -0.347 3.615 3.960 0.002 0.000 0.218 193 G HA3 -0.347 3.615 3.960 0.002 0.000 0.218 193 G C 1.661 176.594 174.900 0.055 0.000 1.154 193 G CA 1.019 46.144 45.100 0.042 0.000 0.767 193 G HN 0.490 nan 8.290 nan 0.000 0.552 194 M N -0.216 119.414 119.600 0.051 0.000 2.086 194 M HA 0.021 4.503 4.480 0.002 0.000 0.261 194 M C 2.577 178.927 176.300 0.084 0.000 1.067 194 M CA 1.542 56.885 55.300 0.071 0.000 1.116 194 M CB -0.139 32.491 32.600 0.050 0.000 1.348 194 M HN 0.233 nan 8.290 nan 0.000 0.407 195 M N -0.276 119.353 119.600 0.049 0.000 2.229 195 M HA -0.141 4.340 4.480 0.002 0.000 0.264 195 M C 2.024 178.347 176.300 0.039 0.000 1.063 195 M CA 1.329 56.649 55.300 0.035 0.000 1.114 195 M CB -0.396 32.212 32.600 0.014 0.000 1.387 195 M HN 0.345 nan 8.290 nan 0.000 0.420 196 I N -0.706 119.893 120.570 0.048 0.000 2.226 196 I HA -0.322 3.849 4.170 0.002 0.000 0.245 196 I C 2.544 178.711 176.117 0.083 0.000 1.100 196 I CA 1.414 62.744 61.300 0.049 0.000 1.374 196 I CB -0.458 37.569 38.000 0.045 0.000 1.057 196 I HN 0.299 nan 8.210 nan 0.000 0.413 197 H N 1.118 120.190 119.070 0.002 0.000 2.321 197 H HA -0.152 4.405 4.556 0.003 0.000 0.300 197 H C 2.087 177.417 175.328 0.002 0.000 1.087 197 H CA 1.857 57.908 56.048 0.004 0.000 1.319 197 H CB 0.059 29.826 29.762 0.008 0.000 1.379 197 H HN 0.289 nan 8.280 nan 0.000 0.501 198 E N -0.074 120.124 120.200 -0.003 0.000 2.106 198 E HA -0.177 4.175 4.350 0.002 0.000 0.192 198 E C 2.118 178.678 176.600 -0.067 0.000 0.984 198 E CA 0.873 57.234 56.400 -0.065 0.000 0.806 198 E CB -0.002 29.696 29.700 -0.004 0.000 0.750 198 E HN 0.639 nan 8.360 nan 0.000 0.458 199 Q N -0.165 119.615 119.800 -0.034 0.000 2.437 199 Q HA -0.070 4.271 4.340 0.002 0.000 0.210 199 Q C 2.116 178.089 176.000 -0.044 0.000 0.972 199 Q CA 0.712 56.497 55.803 -0.030 0.000 0.903 199 Q CB -0.015 28.715 28.738 -0.013 0.000 0.967 199 Q HN 0.300 nan 8.270 nan 0.000 0.486 200 G N 1.143 109.900 108.800 -0.072 0.000 2.432 200 G HA2 -0.261 3.700 3.960 0.002 0.000 0.219 200 G HA3 -0.261 3.700 3.960 0.002 0.000 0.219 200 G C 0.853 175.706 174.900 -0.080 0.000 1.135 200 G CA 0.934 45.986 45.100 -0.079 0.000 0.767 200 G HN 0.284 nan 8.290 nan 0.000 0.550 201 D N 0.298 120.642 120.400 -0.094 0.000 2.144 201 D HA -0.081 4.561 4.640 0.002 0.000 0.200 201 D C 2.762 179.035 176.300 -0.046 0.000 0.978 201 D CA 0.663 54.621 54.000 -0.071 0.000 0.833 201 D CB -0.406 40.352 40.800 -0.069 0.000 0.961 201 D HN 0.229 nan 8.370 nan 0.000 0.470 202 V N 1.248 121.139 119.914 -0.039 0.000 2.343 202 V HA -0.201 3.920 4.120 0.002 0.000 0.247 202 V C 2.519 178.598 176.094 -0.025 0.000 1.051 202 V CA 1.090 63.373 62.300 -0.027 0.000 1.036 202 V CB -0.369 31.440 31.823 -0.022 0.000 0.654 202 V HN 0.181 nan 8.190 nan 0.000 0.451 203 I N 0.117 120.672 120.570 -0.026 0.000 2.286 203 I HA -0.217 3.955 4.170 0.002 0.000 0.248 203 I C 2.274 178.377 176.117 -0.023 0.000 1.115 203 I CA 1.438 62.725 61.300 -0.022 0.000 1.392 203 I CB -0.509 37.479 38.000 -0.020 0.000 1.065 203 I HN 0.305 nan 8.210 nan 0.000 0.418 204 D N 0.631 121.014 120.400 -0.029 0.000 2.123 204 D HA -0.142 4.499 4.640 0.002 0.000 0.196 204 D C 2.402 178.687 176.300 -0.024 0.000 0.992 204 D CA 1.384 55.368 54.000 -0.027 0.000 0.833 204 D CB -0.142 40.638 40.800 -0.033 0.000 0.954 204 D HN 0.184 nan 8.370 nan 0.000 0.455 205 S N 0.100 115.786 115.700 -0.024 0.000 2.383 205 S HA -0.045 4.427 4.470 0.002 0.000 0.227 205 S C 2.194 176.783 174.600 -0.019 0.000 1.026 205 S CA 0.351 58.539 58.200 -0.020 0.000 0.981 205 S CB -0.035 63.154 63.200 -0.018 0.000 0.818 205 S HN 0.263 nan 8.310 nan 0.000 0.472 206 I N 1.436 121.995 120.570 -0.018 0.000 2.179 206 I HA -0.207 3.965 4.170 0.002 0.000 0.242 206 I C 2.728 178.833 176.117 -0.020 0.000 1.088 206 I CA 1.398 62.688 61.300 -0.017 0.000 1.357 206 I CB -0.318 37.673 38.000 -0.015 0.000 1.051 206 I HN 0.373 nan 8.210 nan 0.000 0.409 207 E N 1.263 121.451 120.200 -0.021 0.000 2.077 207 E HA -0.250 4.102 4.350 0.002 0.000 0.193 207 E C 2.245 178.828 176.600 -0.028 0.000 0.989 207 E CA 1.384 57.770 56.400 -0.022 0.000 0.800 207 E CB -0.033 29.655 29.700 -0.020 0.000 0.746 207 E HN 0.476 nan 8.360 nan 0.000 0.452 208 A N 1.277 124.080 122.820 -0.028 0.000 1.902 208 A HA -0.203 4.118 4.320 0.002 0.000 0.217 208 A C 1.938 179.495 177.584 -0.045 0.000 1.181 208 A CA 1.613 53.629 52.037 -0.034 0.000 0.623 208 A CB -0.604 18.380 19.000 -0.027 0.000 0.818 208 A HN 0.290 nan 8.150 nan 0.000 0.443 209 N N 0.135 118.814 118.700 -0.035 0.000 2.166 209 N HA -0.105 4.637 4.740 0.002 0.000 0.186 209 N C 1.675 177.155 175.510 -0.050 0.000 1.019 209 N CA 1.540 54.568 53.050 -0.037 0.000 0.856 209 N CB -0.475 38.000 38.487 -0.019 0.000 0.993 209 N HN 0.285 nan 8.380 nan 0.000 0.426 210 V N 1.731 121.620 119.914 -0.042 0.000 2.379 210 V HA -0.136 3.985 4.120 0.002 0.000 0.245 210 V C 2.105 178.163 176.094 -0.061 0.000 1.044 210 V CA 1.375 63.649 62.300 -0.042 0.000 1.036 210 V CB -0.377 31.429 31.823 -0.028 0.000 0.664 210 V HN 0.284 nan 8.190 nan 0.000 0.453 211 E N -0.149 120.012 120.200 -0.064 0.000 2.110 211 E HA -0.204 4.148 4.350 0.002 0.000 0.193 211 E C 2.409 178.932 176.600 -0.127 0.000 0.988 211 E CA 1.488 57.844 56.400 -0.074 0.000 0.804 211 E CB -0.211 29.454 29.700 -0.058 0.000 0.745 211 E HN 0.519 nan 8.360 nan 0.000 0.458 212 S N 0.370 115.968 115.700 -0.169 0.000 2.368 212 S HA -0.125 4.346 4.470 0.002 0.000 0.224 212 S C 2.111 176.407 174.600 -0.507 0.000 1.029 212 S CA 1.087 59.083 58.200 -0.340 0.000 0.988 212 S CB -0.093 62.948 63.200 -0.265 0.000 0.838 212 S HN 0.321 nan 8.310 nan 0.000 0.462 213 A N 1.056 123.728 122.820 -0.247 0.000 1.933 213 A HA -0.119 4.202 4.320 0.002 0.000 0.218 213 A C 2.046 179.579 177.584 -0.085 0.000 1.175 213 A CA 1.846 53.809 52.037 -0.123 0.000 0.628 213 A CB -0.864 18.114 19.000 -0.036 0.000 0.814 213 A HN 0.779 nan 8.150 nan 0.000 0.444 214 E N 0.216 120.362 120.200 -0.090 0.000 2.051 214 E HA -0.165 4.186 4.350 0.002 0.000 0.192 214 E C 1.995 178.571 176.600 -0.040 0.000 0.991 214 E CA 2.034 58.404 56.400 -0.049 0.000 0.799 214 E CB -0.263 29.410 29.700 -0.045 0.000 0.748 214 E HN 0.542 nan 8.360 nan 0.000 0.449 215 V N -1.530 118.333 119.914 -0.085 0.000 2.427 215 V HA -0.219 3.902 4.120 0.002 0.000 0.248 215 V C 1.953 178.085 176.094 0.063 0.000 1.051 215 V CA 2.132 64.412 62.300 -0.034 0.000 1.048 215 V CB -1.158 30.630 31.823 -0.058 0.000 0.666 215 V HN 0.322 nan 8.190 nan 0.000 0.456 216 H N 0.041 119.110 119.070 -0.001 0.000 2.387 216 H HA -0.058 4.498 4.556 0.000 0.000 0.299 216 H C 2.443 177.771 175.328 -0.001 0.000 1.090 216 H CA 1.394 57.441 56.048 -0.001 0.000 1.332 216 H CB 0.077 29.838 29.762 -0.002 0.000 1.386 216 H HN 0.386 nan 8.280 nan 0.000 0.516 217 V N 0.968 120.957 119.914 0.124 0.000 2.358 217 V HA -0.249 3.872 4.120 0.002 0.000 0.246 217 V C 2.172 178.293 176.094 0.046 0.000 1.047 217 V CA 1.679 64.018 62.300 0.065 0.000 1.035 217 V CB -0.401 31.445 31.823 0.039 0.000 0.658 217 V HN 0.453 nan 8.190 nan 0.000 0.452 218 Q N -0.538 119.287 119.800 0.042 0.000 2.084 218 Q HA -0.247 4.095 4.340 0.002 0.000 0.202 218 Q C 2.382 178.402 176.000 0.034 0.000 0.978 218 Q CA 1.714 57.535 55.803 0.030 0.000 0.844 218 Q CB -0.173 28.578 28.738 0.021 0.000 0.898 218 Q HN 0.696 nan 8.270 nan 0.000 0.426 219 Q N -0.024 119.807 119.800 0.051 0.000 2.119 219 Q HA -0.116 4.226 4.340 0.002 0.000 0.201 219 Q C 2.127 178.144 176.000 0.027 0.000 0.972 219 Q CA 1.185 57.014 55.803 0.043 0.000 0.847 219 Q CB -0.187 28.588 28.738 0.063 0.000 0.903 219 Q HN 0.354 nan 8.270 nan 0.000 0.433 220 A N 1.641 124.480 122.820 0.031 0.000 1.902 220 A HA -0.211 4.110 4.320 0.002 0.000 0.217 220 A C 1.795 179.386 177.584 0.013 0.000 1.181 220 A CA 1.572 53.618 52.037 0.016 0.000 0.623 220 A CB -0.450 18.561 19.000 0.019 0.000 0.818 220 A HN 0.268 nan 8.150 nan 0.000 0.443 221 N N -0.117 118.593 118.700 0.016 0.000 2.244 221 N HA -0.135 4.607 4.740 0.002 0.000 0.183 221 N C 1.878 177.394 175.510 0.009 0.000 1.016 221 N CA 1.439 54.496 53.050 0.011 0.000 0.866 221 N CB -0.434 38.060 38.487 0.012 0.000 0.980 221 N HN 0.681 nan 8.380 nan 0.000 0.430 222 Q N 0.313 120.120 119.800 0.011 0.000 2.061 222 Q HA -0.129 4.213 4.340 0.002 0.000 0.204 222 Q C 1.873 177.876 176.000 0.006 0.000 0.984 222 Q CA 1.065 56.873 55.803 0.009 0.000 0.846 222 Q CB -0.036 28.708 28.738 0.010 0.000 0.902 222 Q HN 0.340 nan 8.270 nan 0.000 0.421 223 Q N 0.567 120.370 119.800 0.005 0.000 2.020 223 Q HA -0.124 4.218 4.340 0.002 0.000 0.202 223 Q C 2.309 178.310 176.000 0.001 0.000 0.982 223 Q CA 1.276 57.080 55.803 0.001 0.000 0.838 223 Q CB -0.431 28.306 28.738 -0.001 0.000 0.899 223 Q HN 0.428 nan 8.270 nan 0.000 0.423 224 L N 0.267 121.491 121.223 0.002 0.000 2.042 224 L HA -0.189 4.152 4.340 0.002 0.000 0.210 224 L C 2.624 179.495 176.870 0.002 0.000 1.076 224 L CA 1.357 56.198 54.840 0.002 0.000 0.749 224 L CB -0.665 41.396 42.059 0.003 0.000 0.893 224 L HN 0.189 nan 8.230 nan 0.000 0.432 225 S N -0.278 115.423 115.700 0.003 0.000 2.399 225 S HA -0.212 4.259 4.470 0.002 0.000 0.231 225 S C 2.407 177.008 174.600 0.002 0.000 1.022 225 S CA 1.602 59.803 58.200 0.003 0.000 0.983 225 S CB -0.115 63.087 63.200 0.004 0.000 0.803 225 S HN 0.486 nan 8.310 nan 0.000 0.480 226 R N 0.465 120.966 120.500 0.002 0.000 2.119 226 R HA 0.444 4.786 4.340 0.002 0.000 0.222 226 R C 2.425 178.725 176.300 0.000 0.000 1.088 226 R CA 1.456 57.557 56.100 0.001 0.000 0.984 226 R CB -1.547 28.754 30.300 0.001 0.000 0.884 226 R HN 0.577 nan 8.270 nan 0.000 0.447 227 A N 0.592 123.412 122.820 0.000 0.000 2.066 227 A HA 0.557 4.879 4.320 0.002 0.000 0.218 227 A C 1.816 179.400 177.584 -0.000 0.000 1.157 227 A CA 0.767 52.803 52.037 -0.001 0.000 0.670 227 A CB -0.577 18.423 19.000 -0.001 0.000 0.804 227 A HN 0.884 nan 8.150 nan 0.000 0.453 228 A N 0.000 122.820 122.820 0.000 0.000 2.254 228 A HA 0.000 4.321 4.320 0.002 0.000 0.244 228 A CA 0.000 52.037 52.037 0.000 0.000 0.836 228 A CB 0.000 19.000 19.000 0.001 0.000 0.831 228 A HN 0.000 nan 8.150 nan 0.000 0.486